1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol

C34H46IrNO2- — CID 170527810

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
SMILESCCC1(CC)CCC2CC(CC)(CC)C(O)C2C1O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir]
InChIInChI=1S/C17H14N.C17H32O2.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;/h3-10H,1-2H3;12-15,18-19H,5-11H2,1-4H3;/q-1;;
InChIKeyJYKANYDOWVBLKX-UHFFFAOYSA-N
MW692.96 g/mol
LogP8.07
Rot. Bonds5

About 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol

1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol (PubChem CID 170527810) has the molecular formula C34H46IrNO2- and a molecular weight of 692.96 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
PubChem CID170527810
Molecular FormulaC34H46IrNO2-
Molecular Weight692.96 g/mol
Exact Mass693.32
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
SMILESCCC1(CC)CCC2CC(CC)(CC)C(O)C2C1O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir]
InChIInChI=1S/C17H14N.C17H32O2.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;/h3-10H,1-2H3;12-15,18-19H,5-11H2,1-4H3;/q-1;;
InChIKeyJYKANYDOWVBLKX-UHFFFAOYSA-N
XLogP8.07
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.96
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol
CID 170528336
3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527619
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170528001
1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium
CID 170533804
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,7,7-tetramethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170527806
(2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 170528186
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine
CID 59702665
iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170527334
iridium;6-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527838
(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium
CID 153320258

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol (CID 170527810) is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol is CCC1(CC)CCC2CC(CC)(CC)C(O)C2C1O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
The InChIKey is JYKANYDOWVBLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N.C17H32O2.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-5-16(6-2)10-9-12-11-17(7-3,8-4)15(19)13(12)14(16)18;/h3-10H,1-2H3;12-15,18-19H,5-11H2,1-4H3;/q-1;;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol?
1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol has a molecular weight of 692.96 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol is sourced from PubChem (CID 170527810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).